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| Reference Number | EP/Z003040/1 | |
| Title | Designing Transition Metal Catalysts for Sustainable Energy Applications through Computation | |
| Status | Started | |
| Energy Categories | Not Energy Related 95%; Energy Efficiency (Industry) 5%; |
|
| Research Types | Basic and strategic applied research 100% | |
| Science and Technology Fields | PHYSICAL SCIENCES AND MATHEMATICS (Chemistry) 50%; ENGINEERING AND TECHNOLOGY (Chemical Engineering) 50%; |
|
| UKERC Cross Cutting Characterisation | Not Cross-cutting 100% | |
| Principal Investigator |
Professor F Duarte Oxford Chemistry University of Oxford |
|
| Award Type | Standard | |
| Funding Source | EPSRC | |
| Start Date | 01 July 2024 | |
| End Date | 30 June 2026 | |
| Duration | 24 months | |
| Total Grant Value | £206,086 | |
| Industrial Sectors | ||
| Region | South East | |
| Programme | UKRI MSCA | |
| Investigators | Principal Investigator | Professor F Duarte , Oxford Chemistry, University of Oxford (100.000%) |
| Web Site | ||
| Objectives | ||
| Abstract | Global energy consumption is rapidly increasing, primarily driven by the extensive use of fossil fuels, whose combustion contributes to climate change - a serious concern in today's society. Consequently, a paradigm shift within the chemical industry is essential to reach sustainable green energy production. Two promising alternatives facilitated by catalysis are water oxidation (R1), in which water is transformed into oxygen and energy-rich hydrogen gas that emits no environmentally malign substances upon combustion, and carbon dioxide reduction (R2), in which CO2 is transformed into valuable chemicals that do not contribute to global warming. While transition metal (TM) catalysts facilitating these reactions have been discovered, their industrial-scale application has not been achieved, due to the lack of optimal catalysts. Common catalyst design approaches often rely on time-consuming trial-and-error experimentation, seldom affording truly optimal catalysts. Instead, CompCatSEA proposes a novel and innovative approach, in which computations guide experiments, facilitating the rational design of novel catalysts for sustainable energy applications. This will be achieved through the development of general and accessible computational frameworks that integrate quantum chemical calculations and machine learning methods, enabling a deeper understanding of the underlying reaction pathways and structure-activity relationships in catalysis. These tools will be used in CompCatSEA to explore catalyst candidates for R1 and R2. The outcomes of this work are anticipated to have far-reaching impact on catalyst research in academia and industry by accelerating both scientific catalyst discovery and industrial catalyst development. Altogether, CompCatSEA will equip BBS with a highly competitive multidisciplinary profile by complementing his previously acquired skills, putting him in a strong position to start his career as an independent and innovative principal investigator | |
| Data | No related datasets |
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| Projects | No related projects |
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| Publications | No related publications |
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| Added to Database | 24/07/24 | |
